7868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 2 3 4 5 6 9 10 11 12 13 14 15 16 17 18 19 7 8 20 21 22 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 2.866 3.732 2 2.366 3.366 4.5981 5.4641 4.5981 4.1306 3.3335 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.7741 6.001 5.1541 4.0611 5.135 0.067 0.567 -0.433 0.933 -0.799 0.067 0.567 -0.933 1.0419 1.0419 0.1039 -0.743 -0.9699 1.243 1.47 0.623 -1.109 -1.336 -0.489 0.0301 0.877 1.1039 -1.243 -1.243 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0700000000000000000000000000000000000000000000000000000000000000000001800000000000E008000000200000000008002004200000000002000000000000000080000020001000000000080000000000000000D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,4-trimethylpent-1-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,4-trimethyl-1-pentene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,4-trimethylpent-1-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,4-trimethylpent-1-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,4-trimethylpent-1-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4,4-trimethylpent-1-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FXNDIJDIPNCZQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)CC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)CC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.125200510 8 0 0 0 0 0 0 0 1 -1